benzyl 4-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-1,4-diazepane-1-carboxylate

• ChemBase编号: 688643
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(=O)n(CC(=O)N2CCN(C(=O)OCc3ccccc3)CCC2)cccn1
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)Cn1cccnc1=O)OCc1ccccc1
• InChI: InChI=1S/C19H22N4O4/c24-17(14-23-9-4-8-20-18(23)25)21-10-5-11-22(13-12-21)19(26)27-15-16-6-2-1-3-7-16/h1-4,6-9H,5,10-15H2
• InChIKey: BYULKDPNQOLIBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 4-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-1,4-diazepane-1-carboxylate
• IUPAC传统名: benzyl 4-[2-(2-oxopyrimidin-1-yl)acetyl]-1,4-diazepane-1-carboxylate
• 别名: benzyl 4-[(2-oxopyrimidin-1(2H)-yl)acetyl]-1,4-diazepane-1-carboxylate

理论计算性质

JChem

• Acid pKa: 16.224415
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.17340027
• LogD (pH = 7.4): 0.17340036
• Log P: 0.17340036
• 摩尔折射率: 99.0986 cm^3
• 极化性: 37.661476 Å^3
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.81
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5